2-[(2-chloro-1-phenylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzoxazole;2-[[2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole;3-methyl-2-[[2-(4-methylpiperazin-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;3-methyl-2-methylsulfanyl-1,3-benzoxazol-3-ium;4-methyl-1-phenylpyridin-2-one;pentaiodide

C92H94ClI5N12O5S — CID 160582534

IUPAC2-[(2-chloro-1-phenylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzoxazole;2-[[2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole;3-methyl-2-[[2-(4-methylpiperazin-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;3-methyl-2-methylsulfanyl-1,3-benzoxazol-3-ium;4-methyl-1-phenylpyridin-2-one;pentaiodide
SMILESCN1C(=Cc2cc[n+](-c3ccccc3)c(Cl)c2)Oc2ccccc21.CN1C(=Cc2cc[n+](-c3ccccc3)c(N3CC[N+](C)(C)CC3)c2)Oc2ccccc21.CN1CCN(c2cc(C=C3Oc4ccccc4N3C)cc[n+]2-c2ccccc2)CC1.CSc1oc2ccccc2[n+]1C.Cc1ccn(-c2ccccc2)c(=O)c1.[I-].[I-].[I-].[I-].[I-]
InChIInChI=1S/C26H30N4O.C25H27N4O.C20H16ClN2O.C12H11NO.C9H10NOS.5HI/c1-27-23-11-7-8-12-24(23)31-26(27)20-21-13-14-29(22-9-5-4-6-10-22)25(19-21)28-15-17-30(2,3)18-16-28;1-26-14-16-28(17-15-26)24-18-20(12-13-29(24)21-8-4-3-5-9-21)19-25-27(2)22-10-6-7-11-23(22)30-25;1-22-17-9-5-6-10-18(17)24-20(22)14-15-11-12-23(19(21)13-15)16-7-3-2-4-8-16;1-10-7-8-13(12(14)9-10)11-5-3-2-4-6-11;1-10-7-5-3-4-6-8(7)11-9(10)12-2;;;;;/h4-14,19-20H,15-18H2,1-3H3;3-13,18-19H,14-17H2,1-2H3;2-14H,1H3;2-9H,1H3;3-6H,1-2H3;5*1H/q+2;2*+1;;+1;;;;;/p-5
InChIKeyQUSIKQFGYYMXDR-UHFFFAOYSA-I
MW2149.88 g/mol
LogP0.82
Rot. Bonds10

About 2-[(2-chloro-1-phenylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzoxazole;2-[[2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole;3-methyl-2-[[2-(4-methylpiperazin-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;3-methyl-2-methylsulfanyl-1,3-benzoxazol-3-ium;4-methyl-1-phenylpyridin-2-one;pentaiodide

2-[(2-chloro-1-phenylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzoxazole;2-[[2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole;3-methyl-2-[[2-(4-methylpiperazin-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;3-methyl-2-methylsulfanyl-1,3-benzoxazol-3-ium;4-methyl-1-phenylpyridin-2-one;pentaiodide (PubChem CID 160582534) has the molecular formula C92H94ClI5N12O5S and a molecular weight of 2149.88 g/mol. Its IUPAC name is 2-[(2-chloro-1-phenylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzoxazole;2-[[2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole;3-methyl-2-[[2-(4-methylpiperazin-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;3-methyl-2-methylsulfanyl-1,3-benzoxazol-3-ium;4-methyl-1-phenylpyridin-2-one;pentaiodide.

Molecular Properties

Compound Name2-[(2-chloro-1-phenylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzoxazole;2-[[2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole;3-methyl-2-[[2-(4-methylpiperazin-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;3-methyl-2-methylsulfanyl-1,3-benzoxazol-3-ium;4-methyl-1-phenylpyridin-2-one;pentaiodide
PubChem CID160582534
Molecular FormulaC92H94ClI5N12O5S
Molecular Weight2149.88 g/mol
Exact Mass2148.21
IUPAC Name2-[(2-chloro-1-phenylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzoxazole;2-[[2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole;3-methyl-2-[[2-(4-methylpiperazin-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;3-methyl-2-methylsulfanyl-1,3-benzoxazol-3-ium;4-methyl-1-phenylpyridin-2-one;pentaiodide
SMILESCN1C(=Cc2cc[n+](-c3ccccc3)c(Cl)c2)Oc2ccccc21.CN1C(=Cc2cc[n+](-c3ccccc3)c(N3CC[N+](C)(C)CC3)c2)Oc2ccccc21.CN1CCN(c2cc(C=C3Oc4ccccc4N3C)cc[n+]2-c2ccccc2)CC1.CSc1oc2ccccc2[n+]1C.Cc1ccn(-c2ccccc2)c(=O)c1.[I-].[I-].[I-].[I-].[I-]
InChIInChI=1S/C26H30N4O.C25H27N4O.C20H16ClN2O.C12H11NO.C9H10NOS.5HI/c1-27-23-11-7-8-12-24(23)31-26(27)20-21-13-14-29(22-9-5-4-6-10-22)25(19-21)28-15-17-30(2,3)18-16-28;1-26-14-16-28(17-15-26)24-18-20(12-13-29(24)21-8-4-3-5-9-21)19-25-27(2)22-10-6-7-11-23(22)30-25;1-22-17-9-5-6-10-18(17)24-20(22)14-15-11-12-23(19(21)13-15)16-7-3-2-4-8-16;1-10-7-8-13(12(14)9-10)11-5-3-2-4-6-11;1-10-7-5-3-4-6-8(7)11-9(10)12-2;;;;;/h4-14,19-20H,15-18H2,1-3H3;3-13,18-19H,14-17H2,1-2H3;2-14H,1H3;2-9H,1H3;3-6H,1-2H3;5*1H/q+2;2*+1;;+1;;;;;/p-5
InChIKeyQUSIKQFGYYMXDR-UHFFFAOYSA-I
XLogP0.82
TPSA97.79 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002149.88
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[(2-chloro-1-phenylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzoxazole;2-[[2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole;3-methyl-2-[[2-(4-methylpiperazin-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;3-methyl-2-methylsulfanyl-1,3-benzoxazol-3-ium;4-methyl-1-phenylpyridin-2-one;pentaiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1-phenylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzoxazole;2-[[2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole;3-methyl-2-[[2-(4-methylpiperazin-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;3-methyl-2-methylsulfanyl-1,3-benzoxazol-3-ium;4-methyl-1-phenylpyridin-2-one;pentaiodide?
The IUPAC name of 2-[(2-chloro-1-phenylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzoxazole;2-[[2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole;3-methyl-2-[[2-(4-methylpiperazin-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;3-methyl-2-methylsulfanyl-1,3-benzoxazol-3-ium;4-methyl-1-phenylpyridin-2-one;pentaiodide (CID 160582534) is 2-[(2-chloro-1-phenylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzoxazole;2-[[2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole;3-methyl-2-[[2-(4-methylpiperazin-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;3-methyl-2-methylsulfanyl-1,3-benzoxazol-3-ium;4-methyl-1-phenylpyridin-2-one;pentaiodide.
What is the SMILES notation for 2-[(2-chloro-1-phenylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzoxazole;2-[[2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole;3-methyl-2-[[2-(4-methylpiperazin-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;3-methyl-2-methylsulfanyl-1,3-benzoxazol-3-ium;4-methyl-1-phenylpyridin-2-one;pentaiodide?
The canonical SMILES for 2-[(2-chloro-1-phenylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzoxazole;2-[[2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole;3-methyl-2-[[2-(4-methylpiperazin-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;3-methyl-2-methylsulfanyl-1,3-benzoxazol-3-ium;4-methyl-1-phenylpyridin-2-one;pentaiodide is CN1C(=Cc2cc[n+](-c3ccccc3)c(Cl)c2)Oc2ccccc21.CN1C(=Cc2cc[n+](-c3ccccc3)c(N3CC[N+](C)(C)CC3)c2)Oc2ccccc21.CN1CCN(c2cc(C=C3Oc4ccccc4N3C)cc[n+]2-c2ccccc2)CC1.CSc1oc2ccccc2[n+]1C.Cc1ccn(-c2ccccc2)c(=O)c1.[I-].[I-].[I-].[I-].[I-].
What is the InChIKey of 2-[(2-chloro-1-phenylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzoxazole;2-[[2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole;3-methyl-2-[[2-(4-methylpiperazin-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;3-methyl-2-methylsulfanyl-1,3-benzoxazol-3-ium;4-methyl-1-phenylpyridin-2-one;pentaiodide?
The InChIKey is QUSIKQFGYYMXDR-UHFFFAOYSA-I. The full InChI is InChI=1S/C26H30N4O.C25H27N4O.C20H16ClN2O.C12H11NO.C9H10NOS.5HI/c1-27-23-11-7-8-12-24(23)31-26(27)20-21-13-14-29(22-9-5-4-6-10-22)25(19-21)28-15-17-30(2,3)18-16-28;1-26-14-16-28(17-15-26)24-18-20(12-13-29(24)21-8-4-3-5-9-21)19-25-27(2)22-10-6-7-11-23(22)30-25;1-22-17-9-5-6-10-18(17)24-20(22)14-15-11-12-23(19(21)13-15)16-7-3-2-4-8-16;1-10-7-8-13(12(14)9-10)11-5-3-2-4-6-11;1-10-7-5-3-4-6-8(7)11-9(10)12-2;;;;;/h4-14,19-20H,15-18H2,1-3H3;3-13,18-19H,14-17H2,1-2H3;2-14H,1H3;2-9H,1H3;3-6H,1-2H3;5*1H/q+2;2*+1;;+1;;;;;/p-5.
What are the key properties of 2-[(2-chloro-1-phenylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzoxazole;2-[[2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole;3-methyl-2-[[2-(4-methylpiperazin-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;3-methyl-2-methylsulfanyl-1,3-benzoxazol-3-ium;4-methyl-1-phenylpyridin-2-one;pentaiodide?
2-[(2-chloro-1-phenylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzoxazole;2-[[2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole;3-methyl-2-[[2-(4-methylpiperazin-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;3-methyl-2-methylsulfanyl-1,3-benzoxazol-3-ium;4-methyl-1-phenylpyridin-2-one;pentaiodide has a molecular weight of 2149.88 g/mol, XLogP of 0.82, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1-phenylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzoxazole;2-[[2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole;3-methyl-2-[[2-(4-methylpiperazin-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;3-methyl-2-methylsulfanyl-1,3-benzoxazol-3-ium;4-methyl-1-phenylpyridin-2-one;pentaiodide is sourced from PubChem (CID 160582534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).